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Molecule
Palbociclib
CAS: 571190-30-2 · C24H29N7O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 571190-30-2
- Molecular Formula
- C24H29N7O2
- Molecular Mass
- 447.54 g/mol
Identifiers
CAS Registry Number
571190-30-2
SMILES
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChI Key
AHJRHEGDXFFMBM-UHFFFAOYSA-N
InChI
InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
Names and Synonyms
- Palbociclib Synonym
- Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]- Synonym
- 6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one Synonym
- 6-Acetyl-8-cyclopentyl-5-methyl-2-[[5-(piperazin-1-yl)pyridin-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one Synonym
- PD 0332991 Synonym
- PD 332991 Synonym
- Palbociclib Synonym
- 6-Acetyl-8-cyclopentyl-5-methyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)pyrido[2,3-d]pyridin-7(8H)-one Synonym
- Ibrance Synonym
- PD 991 Synonym
- Palbocyclib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.54 g/mol | CAS Common Chemistry |
| 447.54300000000035 g/mol | RDKit | |
| 447.543 g/mol | RDKit | |
| Canonical SMILES | O=C1C(C(=O)C)=C(C=2C=NC(=NC2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=AHJRHEGDXFFMBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | Palbociclib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.03999999999999 Ų | RDKit |
| 105.04 Ų | RDKit | |
| 110.29 Ų | chempirical lib | |
| LogP | 2.965820000000001 | RDKit |
| 2.9658 | RDKit | |
| Molar Refractivity | 128.64690000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 447.2382731680001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 447.54 g/mol. Edit any field — others recompute live.
